4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine

C28H37F2N7OS — CID 67980095

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine
SMILESFC(F)c1nc2ccccc2n1-c1cc(N2CCOCC2)nc(NCC2CCC(NC3CCSCC3)CC2)n1
InChIInChI=1S/C28H37F2N7OS/c29-26(30)27-33-22-3-1-2-4-23(22)37(27)25-17-24(36-11-13-38-14-12-36)34-28(35-25)31-18-19-5-7-20(8-6-19)32-21-9-15-39-16-10-21/h1-4,17,19-21,26,32H,5-16,18H2,(H,31,34,35)
InChIKeyMSURYZHURZEKNB-UHFFFAOYSA-N
MW557.72 g/mol
LogP5.05
Rot. Bonds8

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine (PubChem CID 67980095) has the molecular formula C28H37F2N7OS and a molecular weight of 557.72 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine
PubChem CID67980095
Molecular FormulaC28H37F2N7OS
Molecular Weight557.72 g/mol
Exact Mass557.27
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine
SMILESFC(F)c1nc2ccccc2n1-c1cc(N2CCOCC2)nc(NCC2CCC(NC3CCSCC3)CC2)n1
InChIInChI=1S/C28H37F2N7OS/c29-26(30)27-33-22-3-1-2-4-23(22)37(27)25-17-24(36-11-13-38-14-12-36)34-28(35-25)31-18-19-5-7-20(8-6-19)32-21-9-15-39-16-10-21/h1-4,17,19-21,26,32H,5-16,18H2,(H,31,34,35)
InChIKeyMSURYZHURZEKNB-UHFFFAOYSA-N
XLogP5.05
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine
CID 118892134
N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine
CID 88569366
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine
CID 88569335
3-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-5-(fluoromethyl)-1,3-oxazolidin-2-one
CID 67980372
6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine
CID 46871000
3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal
CID 153225514
(E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol
CID 70863800
(E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol
CID 70863695
6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 75238511
2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]ethanamine
CID 24766041
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine
CID 67980709
4-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-4-N-ethylcyclohexane-1,4-diamine
CID 67980554

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine (CID 67980095) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine is FC(F)c1nc2ccccc2n1-c1cc(N2CCOCC2)nc(NCC2CCC(NC3CCSCC3)CC2)n1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine?
The InChIKey is MSURYZHURZEKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N7OS/c29-26(30)27-33-22-3-1-2-4-23(22)37(27)25-17-24(36-11-13-38-14-12-36)34-28(35-25)31-18-19-5-7-20(8-6-19)32-21-9-15-39-16-10-21/h1-4,17,19-21,26,32H,5-16,18H2,(H,31,34,35).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine has a molecular weight of 557.72 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[4-(thian-4-ylamino)cyclohexyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 67980095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).